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- ChemComp-GJ8: 4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJ8
NameName: 4-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

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Chemical information

Composition
Formula: C20H18F3N3O3S2 / Number of atoms: 49 / Formula weight: 469.5 / Formal charge: 0
Others

6hof

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GJ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HOF
History
Create componentSep 17, 2018
Initial releaseDec 26, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)NCc2nc(cs2)c3ccc(cc3)C(=O)NCCC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)CCNC(=O)c1ccc(cc1)c2csc(CN[S](=O)(=O)c3ccccc3)n2
OpenEye OEToolkits 2.0.6c1ccc(cc1)S(=O)(=O)NCc2nc(cs2)c3ccc(cc3)C(=O)NCCC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H18F3N3O3S2/c21-20(22,23)10-11-24-19(27)15-8-6-14(7-9-15)17-13-30-18(26-17)12-25-31(28,29)16-4-2-1-3-5-16/h1-9,13,25H,10-12H2,(H,24,27)

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InChIKey

InChI 1.03WQGRXKYBROIBEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[2-(phenylsulfonylaminomethyl)-1,3-thiazol-4-yl]-~{N}-[3,3,3-tris(fluoranyl)propyl]benzamide

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PDB entries

Showing all 1 items

PDB-6hof:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM44852

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